Inter- and intramolecular O–H⋯π hydrogen bonding in the methanol–ethene complex and syn -7-norbornenol, probed by IR, 1 H NMR and quantum chemistry

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.2K citations

Primitive Basis Sets, Engineering, Many-body Quantum Physic +19

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 21.7K citations

Engineering, Proton-coupled Electron Transfer, Computational Chemistry +16

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

Rick A. Kendall, Thom H. Dunning, Robert J. Harrison · The Journal of Chemical Physics · 1992 · 15.3K citations

Engineering, Diffuse Character, Molecular Biology +17

Note on an Approximation Treatment for Many-Electron Systems

CHR. KN. MØLLER, M. S. Plesset · Physical Review · 1934 · 14.4K citations

Numerical Analysis, Engineering, Zero-order Approximation +16

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

David E. Woon, Thom H. Dunning · The Journal of Chemical Physics · 1993 · 9.4K citations

Engineering, Gaussian Basis Sets, Computational Chemistry +19